CID 16212341

Dicyano-cobyrinic acid heptamethylester

Structural Information

Molecular Formula
C52H74N4O14
SMILES
C/C/1=C/2\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)OC)CC(=O)OC)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)OC)(C)CC(=O)OC)C)C)[C@H](C3(C)C)CCC(=O)OC)N2)CCC(=O)OC)(C)CC(=O)OC
InChI
InChI=1S/C52H74N4O14/c1-28-43-31(17-20-37(58)65-10)48(3,4)35(54-43)25-34-30(16-19-36(57)64-9)50(6,26-41(62)69-14)46(53-34)29(2)44-32(18-21-38(59)66-11)51(7,27-42(63)70-15)52(8,56-44)47-33(24-40(61)68-13)49(5,45(28)55-47)23-22-39(60)67-12/h25,30-33,47,53H,16-24,26-27H2,1-15H3/b34-25?,43-28?,46-29-/t30-,31-,32-,33+,47-,49-,50+,51+,52+/m1/s1
InChIKey
AAMHDBUCVYPWAI-WOMHISJCSA-N
Compound name
methyl 3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-methoxy-2-oxoethyl)-3,13,17-tris(3-methoxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

978.52014 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.52742 293.6
[M+Na]+ 1001.5094 296.7
[M+NH4]+ 996.55396 295.7
[M+K]+ 1017.4833 296.1
[M-H]- 977.51286 291.6
[M+Na-2H]- 999.49481 295.0
[M]+ 978.51959 294.6
[M]- 978.52069 294.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.